lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate

C79H95LiN16O15 — CID 158763351

About lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate

lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate (PubChem CID 158763351) has the molecular formula C79H95LiN16O15 and a molecular weight of 1515.67 g/mol. Its IUPAC name is lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate
• PubChem CID: 158763351
• Molecular Formula: C79H95LiN16O15
• Molecular Weight: 1515.67 g/mol
• Exact Mass: 1514.73
• IUPAC Name: lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)[O-])nc2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1N.Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCNCC2)cn1.[Li+]
• InChI: InChI=1S/C30H37N5O6.C20H21N5O2.C15H18N2O3.C14H20N4O4.Li/c1-29(2,3)40-27(37)33-24-8-7-20(21-9-14-39-19-21)15-22(24)16-25(36)26-31-17-23(18-32-26)34-10-12-35(13-11-34)28(38)41-30(4,5)6;21-18-2-1-14(15-3-8-27-13-15)9-16(18)10-19(26)20-23-11-17(12-24-20)25-6-4-22-5-7-25;1-15(2,3)20-14(18)17-13-5-4-10(8-12(13)16)11-6-7-19-9-11;1-14(2,3)22-13(21)18-6-4-17(5-7-18)10-8-15-11(12(19)20)16-9-10;/h7-9,14-15,17-19H,10-13,16H2,1-6H3,(H,33,37);1-3,8-9,11-13,22H,4-7,10,21H2;4-9H,16H2,1-3H3,(H,17,18);8-9H,4-7H2,1-3H3,(H,19,20);/q;;;;+1/p-1
• InChIKey: IOYHRDBPFRGRCD-UHFFFAOYSA-M
• XLogP: 8.50
• TPSA: 400.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.67
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate?

The IUPAC name of lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate (CID 158763351) is lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate.

What is the SMILES notation for lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate?

The canonical SMILES for lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)[O-])nc2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1N.Nc1ccc(-c2ccoc2)cc1CC(=O)c1ncc(N2CCNCC2)cn1.[Li+].

What is the InChIKey of lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate?

The InChIKey is IOYHRDBPFRGRCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H37N5O6.C20H21N5O2.C15H18N2O3.C14H20N4O4.Li/c1-29(2,3)40-27(37)33-24-8-7-20(21-9-14-39-19-21)15-22(24)16-25(36)26-31-17-23(18-32-26)34-10-12-35(13-11-34)28(38)41-30(4,5)6;21-18-2-1-14(15-3-8-27-13-15)9-16(18)10-19(26)20-23-11-17(12-24-20)25-6-4-22-5-7-25;1-15(2,3)20-14(18)17-13-5-4-10(8-12(13)16)11-6-7-19-9-11;1-14(2,3)22-13(21)18-6-4-17(5-7-18)10-8-15-11(12(19)20)16-9-10;/h7-9,14-15,17-19H,10-13,16H2,1-6H3,(H,33,37);1-3,8-9,11-13,22H,4-7,10,21H2;4-9H,16H2,1-3H3,(H,17,18);8-9H,4-7H2,1-3H3,(H,19,20);/q;;;;+1/p-1.

What are the key properties of lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate?

lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate has a molecular weight of 1515.67 g/mol, XLogP of 8.50, 15 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-amino-5-(furan-3-yl)phenyl]-1-(5-piperazin-1-ylpyrimidin-2-yl)ethanone;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[2-[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 158763351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).